source entropy.tcl
# new method for quasiharmonic analysis 


# collecting data 
Charmm create entropyCalculator 
entropyCalculator setup {
   bin /home/yi/simulation/software/mbuilder/bin/imm1pb
   dir entropy
   cmd charmm.inp
   output charmm.out
   compressOutput no
}
entropyCalculator start
entropyCalculator do {
    load rtf ~/simulation/common/toph19_eef1.1.gouy.inp
    load para ~/simulation/common/param19_eef1.1.gouy.inp
    load psf 2mag.psf
    load coor 2mag.crd
}
entropyCalculator setSolvent IMM1_memb
# test traj create and merage
Traj create A entropyCalculator { pept_n1.dcd pept_n2.dcd pept_n3.dcd pept_n4.dcd pept_n5.dcd pept_n6.dcd pept_n7.dcd pept_n8.dcd pept_n9.dcd pept_n10.dcd pept_n12.dcd}
Traj create B entropyCalculator {pept_w1.dcd}
puts "[A quasiharmonic 298] kcal/molK"
puts "[B quasiharmonic 298] kcal/molK"

